ID: ALA229843

Max Phase: Preclinical

Molecular Formula: C17H13NO2

Molecular Weight: 263.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1)c1ccc2ccccc2c1O

Standard InChI:  InChI=1S/C17H13NO2/c19-16-14-9-5-4-6-12(14)10-11-15(16)17(20)18-13-7-2-1-3-8-13/h1-11,19H,(H,18,20)

Standard InChI Key:  MRBHUTYSDDTIIF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 263.30

Molecular Weight (Monoisotopic): 263.0946

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.54

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.79

References

1. Kumar A, Narasimhan B, Kumar D..  (2007)  Synthesis, antimicrobial, and QSAR studies of substituted benzamides.,  15  (12): [PMID:17428669] [10.1016/j.bmc.2007.03.074]

2. Gonec T, Kos J, Zadrazilova I, Pesko M, Keltosova S, Tengler J, Bobal P, Kollar P, Cizek A, Kralova K, Jampilek J..  (2013)  Antimycobacterial and herbicidal activity of ring-substituted 1-hydroxynaphthalene-2-carboxanilides.,  21  (21): [PMID:24075143] [10.1016/j.bmc.2013.08.030]

Source

Source(1):

• Scientific Literature